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ChemSpider 2D Image | N-(4-Chloro-2-methylphenyl)-2-thiophenesulfonamide | C11H10ClNO2S2

N-(4-Chloro-2-methylphenyl)-2-thiophenesulfonamide

  • Molecular FormulaC11H10ClNO2S2
  • Average mass287.786 Da
  • Monoisotopic mass286.984131 Da
  • ChemSpider ID645070

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Thiophenesulfonamide, N-(4-chloro-2-methylphenyl)- [ACD/Index Name]
N-(4-Chlor-2-methylphenyl)-2-thiophensulfonamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-2-thiophenesulfonamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthylphényl)-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
Thiophene-2-sulfonic acid (4-chloro-2-methyl-phenyl)-amide
403670-27-9 [RN]
N-(4-chloro-2-methylphenyl)thiophene-2-sulfonamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02173218 [DBID]
ZINC00170185 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 424.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.6±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 219.18
ACD/KOC (pH 5.5): 1637.91
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 79.28
ACD/KOC (pH 7.4): 592.45
Polar Surface Area: 83 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 196.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
    Subcooled liquid VP: 4.6E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.17
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3455 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.356E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4828
   Biowin2 (Non-Linear Model)     :   0.0747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 9.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.0197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4414 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1562
      Log Koc:  3.194 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.106 (BCF = 127.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9552  hours   (398 days)
    Half-Life from Model Lake : 1.043E+005  hours   (4348 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.306           14.7         1000       
   Water     15              900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.52            8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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